4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole

C13H17N3O2S — CID 82008605

IUPAC4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3CCNC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-5-6-14-8-9/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyPPEPFKSCKGOWBW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.12
Rot. Bonds3

About 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole

4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole (PubChem CID 82008605) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole
PubChem CID82008605
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3CCNC3)nc12
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-5-6-14-8-9/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyPPEPFKSCKGOWBW-UHFFFAOYSA-N
XLogP1.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
CID 82000573
4-methylsulfonyl-2-(methylsulfonylmethyl)-1H-benzimidazole
CID 82007940
4-methylsulfonyl-2-piperidin-4-yl-1H-benzimidazole
CID 82007515
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine
CID 82007596
N,N-dimethyl-2-(4-methylsulfonyl-1H-benzimidazol-2-yl)ethanamine
CID 82007768
1-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 82008346
3,3-dimethyl-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)pentan-1-amine
CID 82000575
N-methyl-3-(4-methylsulfonyl-1H-benzimidazol-2-yl)propan-1-amine
CID 82007930
5-chloro-4-methyl-2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 84639371
4-methylsulfonyl-2-(thiophen-2-ylmethyl)-1H-benzimidazole
CID 82007690
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]aniline
CID 82000584
4-methylsulfonyl-2-piperidin-2-yl-1H-benzimidazole
CID 82008772

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole?
The IUPAC name of 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole (CID 82008605) is 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole is CS(=O)(=O)c1cccc2[nH]c(CC3CCNC3)nc12.
What is the InChIKey of 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole?
The InChIKey is PPEPFKSCKGOWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-5-6-14-8-9/h2-4,9,14H,5-8H2,1H3,(H,15,16).
What are the key properties of 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole?
4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole has a molecular weight of 279.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(pyrrolidin-3-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 82008605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).